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Compound Detail

CHEMBL3613372

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CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCOCCOCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613372
Phase Preclinical
Structure Type MOL
InChI Key NWYFAJJDTPQLSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

515.0
MW (Da)
3.63
ALogP
7
HBA
0
HBD
78.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClFN4O4
MW 514.99
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.44

Activity Summary

Ki 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 Ki 6.04 6.04 920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Translocator protein Ki = 920.0 nM 6.04 Displacement of [3H]-PK11195 from rat heart membrane TSPO 26218651

Literature References

PubMed DOI Target Context # Activities
26218651 10.1016/j.ejmech.2015.07.033 Unchecked 2
26218651 10.1016/j.ejmech.2015.07.033 No relevant target 2
26218651 10.1016/j.ejmech.2015.07.033 Liver microsome 2
26218651 10.1016/j.ejmech.2015.07.033 Translocator protein 1
26218651 10.1016/j.ejmech.2015.07.033 Liver 1

Data from ChEMBL 36 via Core Engine